GENERAL INFO

Title: 000240068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H34O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1083.94392046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7973 -1.1537 1.9670 2.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0415 -157.4636 -144.9070 4.3740 -7.7887 3.1181

JOB |

Energies

Energy Value Units
SCF Done: -1083.94382677 Eh
Zero-point correction 0.517563 Eh
Thermal correction to Energy 0.546910 Eh
Thermal correction to Enthalpy 0.547854 Eh
Thermal correction to Gibbs Free Energy 0.452655 Eh
Sum of electronic and zero-point Energies -1083.426264 Eh
Sum of electronic and thermal Energies -1083.396917 Eh
Sum of electronic and thermal Enthalpies -1083.395973 Eh
Sum of electronic and thermal Free Energies -1083.491172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4141 0.2989 -1.9350 2.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1339 -161.2490 -146.5720 1.0991 -1.5123 -10.0177

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